4-[[2-(3-ethoxycyclobutyl)ethylcarbamoylamino]methyl]benzoic acid

C17H24N2O4 — CID 122011469

IUPAC4-[[2-(3-ethoxycyclobutyl)ethylcarbamoylamino]methyl]benzoic acid
SMILESCCOC1CC(CCNC(=O)NCc2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C17H24N2O4/c1-2-23-15-9-13(10-15)7-8-18-17(22)19-11-12-3-5-14(6-4-12)16(20)21/h3-6,13,15H,2,7-11H2,1H3,(H,20,21)(H2,18,19,22)
InChIKeyAMHSIYVRAVVBSJ-UHFFFAOYSA-N
MW320.39 g/mol
LogP2.39
Rot. Bonds8

About 4-[[2-(3-ethoxycyclobutyl)ethylcarbamoylamino]methyl]benzoic acid

4-[[2-(3-ethoxycyclobutyl)ethylcarbamoylamino]methyl]benzoic acid (PubChem CID 122011469) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is 4-[[2-(3-ethoxycyclobutyl)ethylcarbamoylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-(3-ethoxycyclobutyl)ethylcarbamoylamino]methyl]benzoic acid
PubChem CID122011469
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Name4-[[2-(3-ethoxycyclobutyl)ethylcarbamoylamino]methyl]benzoic acid
SMILESCCOC1CC(CCNC(=O)NCc2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C17H24N2O4/c1-2-23-15-9-13(10-15)7-8-18-17(22)19-11-12-3-5-14(6-4-12)16(20)21/h3-6,13,15H,2,7-11H2,1H3,(H,20,21)(H2,18,19,22)
InChIKeyAMHSIYVRAVVBSJ-UHFFFAOYSA-N
XLogP2.39
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(2-ethoxycyclopropanecarbonyl)amino]methyl]benzoic acid
CID 119165465
4-[(3-methylbutylcarbamoylamino)methyl]benzoic acid
CID 61184226
4-[[2-(diethylamino)ethylcarbamoylamino]methyl]benzoic acid
CID 61186344
4-[(benzylcarbamoylamino)methyl]benzoic acid
CID 61180965
4-[(3-aminopropylcarbamoylamino)methyl]benzoic acid
CID 62273657
4-[[2-[1-(2,2-dimethylpropyl)-2-methylcyclopropanecarbonyl]oxyethylcarbamoylamino]methyl]benzoic acid
CID 134401025
4-[[(3-tert-butylcyclobutyl)carbamoylamino]methyl]benzoic acid
CID 122015420
4-[[3-(cyclobutanecarbonylamino)propylcarbamoylamino]methyl]benzoic acid
CID 122020332
3-[(2-cyclopentylethylcarbamoylamino)methyl]benzoic acid
CID 61205581
4-[[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]methyl]benzoic acid
CID 108891353
4-[[[2-(methylamino)-2-oxoethyl]carbamoylamino]methyl]benzoic acid
CID 61198185
4-[(3-methylbut-2-enylcarbamoylamino)methyl]benzoic acid
CID 106191193

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-ethoxycyclobutyl)ethylcarbamoylamino]methyl]benzoic acid?
The IUPAC name of 4-[[2-(3-ethoxycyclobutyl)ethylcarbamoylamino]methyl]benzoic acid (CID 122011469) is 4-[[2-(3-ethoxycyclobutyl)ethylcarbamoylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-(3-ethoxycyclobutyl)ethylcarbamoylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[2-(3-ethoxycyclobutyl)ethylcarbamoylamino]methyl]benzoic acid is CCOC1CC(CCNC(=O)NCc2ccc(C(=O)O)cc2)C1.
What is the InChIKey of 4-[[2-(3-ethoxycyclobutyl)ethylcarbamoylamino]methyl]benzoic acid?
The InChIKey is AMHSIYVRAVVBSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-2-23-15-9-13(10-15)7-8-18-17(22)19-11-12-3-5-14(6-4-12)16(20)21/h3-6,13,15H,2,7-11H2,1H3,(H,20,21)(H2,18,19,22).
What are the key properties of 4-[[2-(3-ethoxycyclobutyl)ethylcarbamoylamino]methyl]benzoic acid?
4-[[2-(3-ethoxycyclobutyl)ethylcarbamoylamino]methyl]benzoic acid has a molecular weight of 320.39 g/mol, XLogP of 2.39, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3-ethoxycyclobutyl)ethylcarbamoylamino]methyl]benzoic acid is sourced from PubChem (CID 122011469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).